Information card for entry 4032906

Structure parameters

• Formula: C19 H25 F3 N2 O3
• Calculated formula: C19 H25 F3 N2 O3
• SMILES: N1([C@H]2CCC[C@@]1(CC2)C)C(=O)[C@@H]([NH3+])Cc1ccccc1.C(=O)([O-])C(F)(F)F
• Title of publication: Asymmetric Induction in C-Alkylation of Tropane-Derived Enamines: Congruence Between Computation and Experiment.
• Authors of publication: Li, Yifei; Jackson, Kelvin E.; Charlton, Andrew; Le Neve-Foster, Ben; Khurshid, Asma; Rudy, Heinrich-K A; Thompson, Amber L.; Paton, Robert S.; Hodgson, David M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10479 - 10488
• a: 6.7402 ± 0.0002 Å
• b: 11.5964 ± 0.0002 Å
• c: 24.9844 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1952.83 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.1275
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9953
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No